2-[3-(azepan-1-ylsulfonyl)-4-methoxy-phenyl]-5-(4-methylpiperazin-4-ium-1-yl)-1,3-oxazole-4-carbonitrile

Systemtic Name: 2-[3-(azepan-1-ylsulfonyl)-4-methoxy-phenyl]-5-(4-methylpiperazin-4-ium-1-yl)-1,3-oxazole-4-carbonitrile Openeye Name: 2-[3-(azepan-1-ylsulfonyl)-4-methoxy-phenyl]-5-(4-methylpiperazin-4-ium-1-yl)oxazole-4-carbonitrile CAS Name: 2-[3-(1-azepanylsulfonyl)-4-methoxyphenyl]-5-(4-methyl-1-piperazin-4-iumyl)-4-oxazolecarbonitrile IUPAC Name: 2-[3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-5-(4-methylpiperazin-4-ium-1-yl)-1,3-oxazole-4-carbonitrile Traditional Name: 2-[3-(azepan-1-ylsulfonyl)-4-methoxy-phenyl]-5-(4-methylpiperazin-4-ium-1-yl)oxazole-4-carbonitrile Formula: C22H30N5O4S+ MolecularWeight: 460.5697

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C2=C(N=C(O2)C3=CC(=C(C=C3)OC)S(=O)(=O)N4CCCCCC4)C#N

Isomeric SMILES

C[NH+]1CCN(CC1)C2=C(N=C(O2)C3=CC(=C(C=C3)OC)S(=O)(=O)N4CCCCCC4)C#N

InChI

InChI=1S/C22H29N5O4S/c1-25-11-13-26(14-12-25)22-18(16-23)24-21(31-22)17-7-8-19(30-2)20(15-17)32(28,29)27-9-5-3-4-6-10-27/h7-8,15H,3-6,9-14H2,1-2H3/p+1